Theoretical Chemistry Accounts

, Volume 120, Issue 4–6, pp 411–419 | Cite as

Ligand binding properties of cobalamins

  • Dorota Rutkowska-Zbik
  • Malgorzata WitkoEmail author
  • Grazyna Stochel
Regular Article


The main goal of the present density functional theory calculations is a comparative study of NO, O2, \({{\rm NO}_{2}^{-}}\) , and H2O binding to different forms of cob(II)alamins and cob(III)alamins. The comparison of binding energies of small ligands enables one to draw conclusions regarding the stability of the studied derivatives of cobalamins as well as to define the preferred form of cobalamin for each ligand. Ligands such as NO and O2 favor cob(II)alamins, while H2O and \({{\rm NO}_{2}^{-}}\) cob(III)alamins. The obtained results are confronted with available experimental data. Finally, our findings allow one to divide the studied small ligands into two groups: NO and O2 for which the coordination to cobalamins significantly weakens their internal bonds, and \({{\rm NO}_{2}^{-}}\) and H2O for which the effect is not observed.


Bioinorganic chemistry Cobalamins Density functional calculations Ligand binding Nitrogen oxides 


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Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  • Dorota Rutkowska-Zbik
    • 1
  • Malgorzata Witko
    • 1
    Email author
  • Grazyna Stochel
    • 2
  1. 1.Institute of Catalysis and Surface ChemistryPolish Academy of SciencesKrakowPoland
  2. 2.Faculty of ChemistryJagiellonian UniversityKrakowPoland

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